1ND
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C15 | doub | 1.22Å | 1.22Å | |
| C1 | F1 | sing | 1.40Å | 1.31Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C1 | F2 | sing | 1.40Å | 1.31Å | |
| C1 | F3 | sing | 1.40Å | 1.31Å | |
| N1 | C2 | doub | 1.31Å | 1.35Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| N2 | C3 | sing | 1.35Å | 1.33Å | Aromatic |
| N2 | C9 | sing | 1.40Å | 1.34Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C3 | C8 | doub | 1.36Å | 1.39Å | Aromatic |
| N3 | C15 | sing | 1.35Å | 1.35Å | |
| N3 | C16 | sing | 1.47Å | 1.46Å | |
| N3 | C19 | sing | 1.47Å | 1.45Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C9 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
| C12 | C15 | sing | 1.48Å | 1.50Å | |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.54Å | 1.52Å | |
| C17 | C18 | sing | 1.55Å | 1.51Å | |
| C18 | C19 | sing | 1.55Å | 1.51Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C15 | N3 | 122.5° | 120.0° |
| O | C15 | C12 | 118.0° | 120.0° |
| F1 | C1 | C2 | 112.3° | 109.5° |
| F1 | C1 | F2 | 107.9° | 109.5° |
| F1 | C1 | F3 | 108.1° | 109.5° |
| C2 | C1 | F2 | 109.8° | 109.5° |
| C2 | C1 | F3 | 109.6° | 109.4° |
| C1 | C2 | N1 | 115.4° | 125.8° |
| C1 | C2 | C8 | 133.7° | 125.9° |
| F2 | C1 | F3 | 109.0° | 109.5° |
| C2 | N1 | N2 | 102.8° | 108.3° |
| N1 | C2 | C8 | 110.9° | 108.2° |
| N1 | N2 | C3 | 114.2° | 107.7° |
| N1 | N2 | C9 | 122.7° | 126.1° |
| C2 | C8 | C3 | 107.0° | 108.1° |
| C2 | C8 | C7 | 129.6° | 127.9° |
| C3 | N2 | C9 | 123.1° | 126.2° |
| N2 | C3 | C4 | 130.9° | 128.1° |
| N2 | C3 | C8 | 105.0° | 107.7° |
| N2 | C9 | C10 | 123.6° | 119.9° |
| N2 | C9 | C14 | 121.1° | 120.0° |
| C4 | C3 | C8 | 124.2° | 124.2° |
| C3 | C4 | C5 | 104.2° | 108.4° |
| C3 | C4 | H4 | 111.3° | 109.7° |
| C3 | C4 | H4A | 112.4° | 109.7° |
| C3 | C8 | C7 | 123.4° | 124.1° |
| C15 | N3 | C16 | 124.0° | 125.7° |
| C15 | N3 | C19 | 122.7° | 125.7° |
| N3 | C15 | C12 | 119.4° | 120.0° |
| C16 | N3 | C19 | 113.2° | 108.7° |
| N3 | C16 | C17 | 103.6° | 107.3° |
| N3 | C16 | H16 | 111.5° | 109.9° |
| N3 | C16 | H16A | 112.7° | 109.8° |
| N3 | C19 | C18 | 103.0° | 104.8° |
| N3 | C19 | H19 | 111.7° | 110.4° |
| N3 | C19 | H19A | 113.1° | 110.3° |
| C4 | C5 | C6 | 109.0° | 109.5° |
| C5 | C4 | H4 | 111.3° | 109.6° |
| C5 | C4 | H4A | 112.4° | 109.7° |
| C4 | C5 | H5 | 109.6° | 109.5° |
| C4 | C5 | H5A | 109.7° | 109.4° |
| C5 | C6 | C7 | 111.1° | 109.5° |
| C6 | C5 | H5 | 109.6° | 109.5° |
| C6 | C5 | H5A | 109.7° | 109.5° |
| C5 | C6 | H6 | 108.9° | 109.4° |
| C5 | C6 | H6A | 108.6° | 109.4° |
| C6 | C7 | C8 | 109.3° | 108.4° |
| C7 | C6 | H6 | 108.9° | 109.5° |
| C7 | C6 | H6A | 108.6° | 109.5° |
| C6 | C7 | H7 | 109.5° | 109.6° |
| C6 | C7 | H7A | 109.6° | 109.7° |
| C8 | C7 | H7 | 109.5° | 109.7° |
| C8 | C7 | H7A | 109.6° | 109.7° |
| C10 | C9 | C14 | 115.2° | 120.1° |
| C9 | C10 | C11 | 122.7° | 120.1° |
| C9 | C10 | H10 | 118.6° | 119.9° |
| C9 | C14 | C13 | 123.4° | 120.1° |
| C9 | C14 | H14 | 118.3° | 119.9° |
| C10 | C11 | C12 | 119.6° | 119.9° |
| C11 | C10 | H10 | 118.7° | 120.0° |
| C10 | C11 | H11 | 120.2° | 120.1° |
| C11 | C12 | C13 | 119.1° | 119.8° |
| C11 | C12 | C15 | 121.5° | 120.1° |
| C12 | C11 | H11 | 120.2° | 120.0° |
| C13 | C12 | C15 | 119.4° | 120.1° |
| C12 | C13 | C14 | 119.7° | 119.9° |
| C12 | C13 | H13 | 120.1° | 120.1° |
| C14 | C13 | H13 | 120.1° | 120.0° |
| C13 | C14 | H14 | 118.3° | 120.0° |
| C16 | C17 | C18 | 105.8° | 103.0° |
| C17 | C16 | H16 | 111.5° | 109.9° |
| C17 | C16 | H16A | 112.7° | 109.9° |
| C16 | C17 | H17 | 110.7° | 110.7° |
| C16 | C17 | H17A | 111.5° | 110.8° |
| C17 | C18 | C19 | 104.6° | 101.4° |
| C18 | C17 | H17 | 110.7° | 110.7° |
| C18 | C17 | H17A | 111.5° | 110.7° |
| C17 | C18 | H18 | 111.1° | 111.0° |
| C17 | C18 | H18A | 112.1° | 111.0° |
| C19 | C18 | H18 | 111.1° | 111.2° |
| C19 | C18 | H18A | 112.2° | 110.9° |
| C18 | C19 | H19 | 111.7° | 110.5° |
| C18 | C19 | H19A | 113.1° | 110.3° |
| H4 | C4 | H4A | 105.4° | 109.7° |
| H5 | C5 | H5A | 109.1° | 109.5° |
| H6 | C6 | H6A | 110.8° | 109.5° |
| H7 | C7 | H7A | 109.3° | 109.7° |
| H16 | C16 | H16A | 105.0° | 110.0° |
| H17 | C17 | H17A | 106.7° | 110.8° |
| H18 | C18 | H18A | 105.8° | 110.9° |
| H19 | C19 | H19A | 104.6° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C15 | N3 | C12 | 178.1° | 180.0° |
| O | C15 | N3 | C16 | 29.7° | 6.8° |
| O | C15 | N3 | C19 | 147.3° | 173.4° |
| O | C15 | C12 | C11 | 54.1° | 19.7° |
| O | C15 | C12 | C13 | 124.7° | 160.3° |
| F1 | C1 | C2 | F2 | 120.1° | 120.1° |
| F1 | C1 | C2 | F3 | 120.2° | 120.0° |
| F1 | C1 | F2 | F3 | 117.2° | 120.0° |
| F1 | C1 | C2 | N1 | 50.1° | 5.1° |
| F1 | C1 | C2 | C8 | 129.2° | 175.0° |
| C2 | C1 | F2 | F3 | 120.1° | 119.9° |
| C1 | C2 | N1 | C8 | 179.5° | 179.9° |
| C1 | C2 | N1 | N2 | 179.5° | 179.9° |
| C1 | C2 | C8 | C3 | 179.7° | 179.9° |
| C1 | C2 | C8 | C7 | 0.1° | 0.2° |
| F2 | C1 | C2 | N1 | 70.0° | 115.0° |
| F2 | C1 | C2 | C8 | 110.7° | 64.9° |
| F3 | C1 | C2 | N1 | 170.4° | 125.0° |
| F3 | C1 | C2 | C8 | 9.0° | 55.1° |
| C2 | N1 | N2 | C3 | 0.8° | 0.1° |
| C2 | N1 | N2 | C9 | 179.5° | 179.9° |
| N1 | C2 | C8 | C3 | 0.9° | 0.0° |
| N1 | C2 | C8 | C7 | 179.5° | 179.9° |
| N2 | N1 | C2 | C8 | 1.0° | 0.0° |
| N1 | N2 | C3 | C9 | 179.7° | 180.0° |
| N1 | N2 | C3 | C4 | 179.1° | 179.8° |
| N1 | N2 | C3 | C8 | 0.3° | 0.1° |
| N1 | N2 | C9 | C10 | 137.2° | 137.8° |
| N1 | N2 | C9 | C14 | 38.2° | 41.9° |
| C2 | C8 | C3 | N2 | 0.4° | 0.1° |
| C2 | C8 | C3 | C4 | 179.8° | 179.9° |
| C2 | C8 | C3 | C7 | 179.7° | 179.9° |
| C2 | C8 | C7 | C6 | 174.0° | 163.3° |
| C2 | C8 | C7 | H7 | 54.0° | 43.6° |
| C2 | C8 | C7 | H7A | 65.9° | 76.9° |
| N2 | C3 | C4 | C8 | 179.2° | 180.0° |
| N2 | C3 | C4 | C5 | 152.7° | 163.5° |
| N2 | C3 | C8 | C7 | 180.0° | 179.8° |
| C3 | N2 | C9 | C10 | 43.2° | 42.3° |
| C3 | N2 | C9 | C14 | 141.4° | 138.1° |
| N2 | C3 | C4 | H4 | 87.3° | 76.9° |
| N2 | C3 | C4 | H4A | 30.7° | 43.7° |
| C9 | N2 | C3 | C4 | 0.6° | 0.1° |
| C9 | N2 | C3 | C8 | 179.9° | 179.9° |
| N2 | C9 | C10 | C14 | 175.7° | 179.7° |
| N2 | C9 | C10 | C11 | 177.4° | 180.0° |
| N2 | C9 | C14 | C13 | 178.0° | 179.8° |
| N2 | C9 | C10 | H10 | 2.6° | 0.1° |
| N2 | C9 | C14 | H14 | 2.0° | 0.0° |
| C3 | C4 | C5 | H4 | 120.0° | 119.7° |
| C3 | C4 | C5 | H4A | 122.0° | 119.8° |
| C3 | C4 | C5 | C6 | 60.3° | 49.9° |
| C4 | C3 | C8 | C7 | 0.6° | 0.2° |
| C3 | C4 | H4 | H4A | 122.1° | 120.6° |
| C3 | C4 | C5 | H5 | 179.7° | 169.9° |
| C3 | C4 | C5 | H5A | 59.9° | 70.1° |
| C8 | C3 | C4 | C5 | 26.6° | 16.5° |
| C3 | C8 | C7 | C6 | 5.6° | 16.6° |
| C8 | C3 | C4 | H4 | 93.4° | 103.2° |
| C8 | C3 | C4 | H4A | 148.5° | 136.2° |
| C3 | C8 | C7 | H7 | 125.6° | 136.3° |
| C3 | C8 | C7 | H7A | 114.5° | 103.2° |
| C15 | N3 | C16 | C19 | 177.3° | 179.8° |
| N3 | C15 | C12 | C11 | 124.1° | 160.3° |
| N3 | C15 | C12 | C13 | 57.1° | 19.7° |
| C15 | N3 | C16 | C17 | 176.0° | 179.0° |
| C15 | N3 | C19 | C18 | 157.6° | 155.8° |
| C15 | N3 | C16 | H16 | 64.0° | 59.5° |
| C15 | N3 | C16 | H16A | 53.8° | 61.6° |
| C15 | N3 | C19 | H19 | 37.7° | 85.2° |
| C15 | N3 | C19 | H19A | 80.0° | 37.1° |
| C16 | N3 | C15 | C12 | 152.1° | 173.2° |
| N3 | C16 | C17 | H16 | 120.0° | 119.5° |
| N3 | C16 | C17 | H16A | 122.2° | 119.4° |
| N3 | C16 | C17 | C18 | 17.9° | 22.2° |
| C16 | N3 | C19 | C18 | 19.7° | 24.5° |
| N3 | C16 | H16 | H16A | 122.4° | 121.1° |
| N3 | C16 | C17 | H17 | 102.1° | 140.6° |
| N3 | C16 | C17 | H17A | 139.3° | 96.1° |
| C16 | N3 | C19 | H19 | 139.7° | 94.5° |
| C16 | N3 | C19 | H19A | 102.6° | 143.1° |
| C19 | N3 | C15 | C12 | 30.8° | 6.5° |
| C19 | N3 | C16 | C17 | 1.3° | 1.3° |
| N3 | C19 | C18 | C17 | 29.8° | 37.3° |
| N3 | C19 | C18 | H19 | 120.0° | 118.9° |
| N3 | C19 | C18 | H19A | 122.3° | 118.7° |
| C19 | N3 | C16 | H16 | 118.7° | 120.7° |
| C19 | N3 | C16 | H16A | 123.5° | 118.1° |
| N3 | C19 | C18 | H18 | 149.8° | 80.8° |
| N3 | C19 | C18 | H18A | 92.0° | 155.3° |
| N3 | C19 | H19 | H19A | 122.7° | 122.3° |
| C4 | C5 | C6 | H5 | 120.0° | 120.0° |
| C4 | C5 | C6 | H5A | 120.2° | 120.0° |
| C4 | C5 | C6 | C7 | 72.2° | 70.2° |
| C5 | C4 | H4 | H4A | 122.2° | 120.5° |
| C4 | C5 | H5 | H5A | 120.2° | 119.9° |
| C4 | C5 | C6 | H6 | 47.8° | 49.7° |
| C4 | C5 | C6 | H6A | 168.5° | 169.7° |
| C5 | C6 | C7 | H6 | 120.0° | 120.0° |
| C5 | C6 | C7 | H6A | 119.3° | 120.0° |
| C5 | C6 | C7 | C8 | 39.9° | 50.0° |
| C6 | C5 | C4 | H4 | 59.8° | 69.9° |
| C6 | C5 | C4 | H4A | 177.8° | 169.6° |
| C6 | C5 | H5 | H5A | 120.2° | 120.0° |
| C5 | C6 | H6 | H6A | 119.3° | 120.0° |
| C5 | C6 | C7 | H7 | 160.0° | 169.7° |
| C5 | C6 | C7 | H7A | 80.1° | 69.8° |
| C6 | C7 | C8 | H7 | 120.0° | 119.7° |
| C6 | C7 | C8 | H7A | 120.1° | 119.8° |
| C7 | C6 | C5 | H5 | 167.8° | 169.7° |
| C7 | C6 | C5 | H5A | 48.0° | 49.7° |
| C7 | C6 | H6 | H6A | 119.4° | 120.0° |
| C6 | C7 | H7 | H7A | 120.1° | 120.5° |
| C8 | C7 | C6 | H6 | 80.0° | 70.0° |
| C8 | C7 | C6 | H6A | 159.3° | 169.9° |
| C8 | C7 | H7 | H7A | 120.1° | 120.6° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 4.7° | 0.0° |
| C10 | C9 | C14 | C13 | 6.2° | 0.6° |
| C9 | C10 | C11 | H11 | 175.4° | 180.0° |
| C10 | C9 | C14 | H14 | 173.8° | 179.7° |
| C14 | C9 | C10 | C11 | 7.0° | 0.3° |
| C9 | C14 | C13 | C12 | 3.1° | 0.5° |
| C9 | C14 | C13 | H14 | 180.0° | 179.7° |
| C14 | C9 | C10 | H10 | 173.0° | 179.8° |
| C9 | C14 | C13 | H13 | 176.9° | 179.7° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 1.1° | 0.0° |
| C10 | C11 | C12 | C15 | 179.9° | 180.0° |
| C11 | C12 | C13 | C15 | 178.8° | 180.0° |
| C11 | C12 | C13 | C14 | 0.3° | 0.3° |
| C12 | C11 | C10 | H10 | 175.4° | 180.0° |
| C11 | C12 | C13 | H13 | 179.7° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.7° |
| C13 | C12 | C11 | H11 | 178.9° | 180.0° |
| C12 | C13 | C14 | H14 | 176.9° | 179.7° |
| C15 | C12 | C13 | C14 | 179.2° | 179.7° |
| C15 | C12 | C11 | H11 | 0.1° | 0.0° |
| C15 | C12 | C13 | H13 | 0.9° | 0.0° |
| C16 | C17 | C18 | H17 | 120.0° | 118.3° |
| C16 | C17 | C18 | H17A | 121.4° | 118.4° |
| C16 | C17 | C18 | C19 | 30.0° | 35.7° |
| C17 | C16 | H16 | H16A | 122.4° | 121.1° |
| C16 | C17 | H17 | H17A | 121.5° | 123.3° |
| C16 | C17 | C18 | H18 | 150.0° | 82.6° |
| C16 | C17 | C18 | H18A | 91.8° | 153.6° |
| C17 | C18 | C19 | H18 | 120.0° | 118.1° |
| C17 | C18 | C19 | H18A | 121.8° | 117.9° |
| C18 | C17 | C16 | H16 | 137.9° | 97.2° |
| C18 | C17 | C16 | H16A | 104.3° | 141.6° |
| C18 | C17 | H17 | H17A | 121.5° | 123.2° |
| C17 | C18 | H18 | H18A | 121.9° | 123.9° |
| C17 | C18 | C19 | H19 | 149.8° | 81.5° |
| C17 | C18 | C19 | H19A | 92.5° | 156.1° |
| C19 | C18 | C17 | H17 | 90.0° | 154.0° |
| C19 | C18 | C17 | H17A | 151.4° | 82.7° |
| C19 | C18 | H18 | H18A | 122.0° | 123.9° |
| C18 | C19 | H19 | H19A | 122.6° | 122.3° |
| H4 | C4 | C5 | H5 | 60.2° | 50.2° |
| H4 | C4 | C5 | H5A | 179.9° | 170.1° |
| H4A | C4 | C5 | H5 | 57.8° | 70.3° |
| H4A | C4 | C5 | H5A | 62.0° | 49.6° |
| H5 | C5 | C6 | H6 | 72.2° | 70.3° |
| H5 | C5 | C6 | H6A | 48.5° | 49.7° |
| H5A | C5 | C6 | H6 | 168.0° | 169.7° |
| H5A | C5 | C6 | H6A | 71.3° | 70.3° |
| H6 | C6 | C7 | H7 | 40.0° | 49.7° |
| H6 | C6 | C7 | H7A | 159.9° | 170.2° |
| H6A | C6 | C7 | H7 | 80.7° | 70.4° |
| H6A | C6 | C7 | H7A | 39.2° | 50.2° |
| H10 | C10 | C11 | H11 | 4.6° | 0.1° |
| H13 | C13 | C14 | H14 | 3.1° | 0.0° |
| H16 | C16 | C17 | H17 | 17.9° | 21.1° |
| H16 | C16 | C17 | H17A | 100.7° | 144.4° |
| H16A | C16 | C17 | H17 | 135.7° | 100.1° |
| H16A | C16 | C17 | H17A | 17.1° | 23.2° |
| H17 | C17 | C18 | H18 | 30.0° | 35.8° |
| H17 | C17 | C18 | H18A | 148.2° | 88.1° |
| H17A | C17 | C18 | H18 | 88.6° | 159.0° |
| H17A | C17 | C18 | H18A | 29.6° | 35.2° |
| H18 | C18 | C19 | H19 | 90.2° | 160.3° |
| H18 | C18 | C19 | H19A | 27.5° | 37.9° |
| H18A | C18 | C19 | H19 | 28.0° | 36.4° |
| H18A | C18 | C19 | H19A | 145.7° | 86.0° |
